smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1cc([O-])c([N+](=O)[O-])cc1O	90698220	1169126871	/nfs/dbraw/zinc/12/68/71/1169126871.db2.gz	XJEIGQDDYNSAMB-UHFFFAOYSA-N	-1	0	170.124	0.588	40	5		ACBBRM
CCn1ncc(C(=O)[O-])c1[N+](=O)[O-]	1548918964	1170651721	/nfs/dbraw/zinc/65/17/21/1170651721.db2.gz	XOIIUISQSUZMLS-UHFFFAOYSA-N	-1	0	185.139	0.509	40	5		ACBBRM
Cc1c([N+](=O)[O-])nn(C)c1C(=O)[O-]	408716399	133441686	/nfs/dbraw/zinc/44/16/86/133441686.db2.gz	MORGCFGXHLPJOO-UHFFFAOYSA-N	-1	0	185.139	0.335	40	5		ACBBRM
CCc1nn(C)c(C(=O)[O-])c1[N+](=O)[O-]	4294418	342990074	/nfs/dbraw/zinc/99/00/74/342990074.db2.gz	NWFDDRJCLWSJNP-UHFFFAOYSA-N	-1	0	199.166	0.589	40	5		ACBBRM
CC[C@@H]([N+](=O)[O-])S(=O)[O-]	17377278	343046476	/nfs/dbraw/zinc/04/64/76/343046476.db2.gz	LTIICIOSFGMEIN-VKHMYHEASA-N	-1	0	153.159	0.221	40	5		ACBBRM
CCn1nc(C(=O)[O-])cc1[N+](=O)[O-]	47474156	343273168	/nfs/dbraw/zinc/27/31/68/343273168.db2.gz	FXHLZBJHHMDQBX-UHFFFAOYSA-N	-1	0	185.139	0.509	40	5		ACBBRM
CC1([N+](=O)[O-])COP(=O)([O-])OC1	1700853	166710208	/nfs/dbraw/zinc/71/02/08/166710208.db2.gz	BBNWVQWEQDOVJL-UHFFFAOYSA-N	-1	0	197.083	0.169	40	5		ACBBRM
CCC[C@@H]([N+](C)(C)C)P(=O)([O-])[O-]	1720885	167050334	/nfs/dbraw/zinc/05/03/34/167050334.db2.gz	WCMZSTORZZHMAJ-ZETCQYMHSA-O	-1	0	196.207	0.997	40	5		ACBBRM
CCC[C@H]([N+](C)(C)C)P(=O)([O-])[O-]	6381321	167088274	/nfs/dbraw/zinc/08/82/74/167088274.db2.gz	WCMZSTORZZHMAJ-SSDOTTSWSA-O	-1	0	196.207	0.997	40	5		ACBBRM
CC[C@H]([N+](=O)[O-])S(=O)[O-]	17377276	167672834	/nfs/dbraw/zinc/67/28/34/167672834.db2.gz	LTIICIOSFGMEIN-GSVOUGTGSA-N	-1	0	153.159	0.221	40	5		ACBBRM
CNc1nc(=O)[n-]c(C)c1[N+](=O)[O-]	4085832	168070269	/nfs/dbraw/zinc/07/02/69/168070269.db2.gz	ARIDMAKFIUPVNQ-UHFFFAOYSA-N	-1	0	184.155	0.028	40	5		ACBBRM
CNc1nccc(C(=O)[O-])c1[N+](=O)[O-]	225797195	168071795	/nfs/dbraw/zinc/07/17/95/168071795.db2.gz	BATWVLTWQZZJLF-UHFFFAOYSA-N	-1	0	197.150	0.730	40	5	in-vitro	ACBBRM
COc1cc(CO)cc([N+](=O)[O-])c1[O-]	35708257	168233741	/nfs/dbraw/zinc/23/37/41/168233741.db2.gz	UHBLHKULNVLPSB-UHFFFAOYSA-N	-1	0	199.162	0.801	40	5		ACBBRM
CSc1ncc([N+](=O)[O-])c(=O)[n-]1	34592106	168316735	/nfs/dbraw/zinc/31/67/35/168316735.db2.gz	ZHQPCZZUXLSAAB-UHFFFAOYSA-N	-1	0	187.180	0.812	40	5		ACBBRM
C[C@@H](CC(=O)[O-])n1ccc([N+](=O)[O-])n1	26547419	168335470	/nfs/dbraw/zinc/33/54/70/168335470.db2.gz	DBIBFHYAZBGGKL-YFKPBYRVSA-N	-1	0	199.166	0.827	40	5		ACBBRM
Cc1[nH]nc([N+](=O)[O-])c1C(=O)[O-]	1103342	168704294	/nfs/dbraw/zinc/70/42/94/168704294.db2.gz	QNTZNGUIWKZVEH-UHFFFAOYSA-N	-1	0	171.112	0.325	40	5		ACBBRM
Cc1cc([O-])c([N+](=O)[O-])c(=O)o1	3957901	168774573	/nfs/dbraw/zinc/77/45/73/168774573.db2.gz	LNAAVFQZQXHCEW-UHFFFAOYSA-N	-1	0	171.108	0.562	40	5		ACBBRM
Cc1cn(CCC(=O)[O-])nc1[N+](=O)[O-]	35655691	168898905	/nfs/dbraw/zinc/89/89/05/168898905.db2.gz	BMUVZNHNIZKCJR-UHFFFAOYSA-N	-1	0	199.166	0.574	40	5		ACBBRM
Cn1[n-]c(=O)c2ccc([N+](=O)[O-])cc21	198709697	169028380	/nfs/dbraw/zinc/02/83/80/169028380.db2.gz	RVLYTYFKMGDGBL-UHFFFAOYSA-N	-1	0	193.162	0.775	40	5		ACBBRM
Cn1c([N+](=O)[O-])cnc1C(=O)[O-]	34622851	169034641	/nfs/dbraw/zinc/03/46/41/169034641.db2.gz	KPZWNYSWNWWBBW-UHFFFAOYSA-N	-1	0	171.112	0.027	40	5		ACBBRM
Cn1ccc([N+](=O)[O-])c1C(=O)[O-]	38538306	169046278	/nfs/dbraw/zinc/04/62/78/169046278.db2.gz	IVKKDQRZYWIUIS-UHFFFAOYSA-N	-1	0	170.124	0.632	40	5		ACBBRM
NNc1cc([N+](=O)[O-])ccc1C(=O)[O-]	39084355	169237463	/nfs/dbraw/zinc/23/74/63/169237463.db2.gz	ZJPDZFZRKGDEGN-UHFFFAOYSA-N	-1	0	197.150	0.579	40	5		ACBBRM
NN=c1[n-]cc([N+](=O)[O-])cc1[N+](=O)[O-]	4712893	169239221	/nfs/dbraw/zinc/23/92/21/169239221.db2.gz	USYFTKVPUXSCIC-UHFFFAOYSA-N	-1	0	199.126	0.184	40	5		ACBBRM
Nc1cc(C(=O)[O-])ncc1[N+](=O)[O-]	82875447	169285233	/nfs/dbraw/zinc/28/52/33/169285233.db2.gz	PSPHQJQRXLPEED-UHFFFAOYSA-N	-1	0	183.123	0.270	40	5		ACBBRM
Nc1cc(C(=O)[O-])c([N+](=O)[O-])cn1	39377295	169285348	/nfs/dbraw/zinc/28/53/48/169285348.db2.gz	DCHWNCQMEJONFH-UHFFFAOYSA-N	-1	0	183.123	0.270	40	5		ACBBRM
Nc1cc(N)c([N+](=O)[O-])c(C(=O)[O-])c1	14982570	169287069	/nfs/dbraw/zinc/28/70/69/169287069.db2.gz	BHKQMZQIEUMDAF-UHFFFAOYSA-N	-1	0	197.150	0.457	40	5		ACBBRM
Nc1ccc(CC(=O)[O-])c([N+](=O)[O-])c1	3845244	169291716	/nfs/dbraw/zinc/29/17/16/169291716.db2.gz	UBGCICBDSCTWSL-UHFFFAOYSA-N	-1	0	196.162	0.804	40	5		ACBBRM
Nc1nc(=O)[n-]c(Cl)c1[N+](=O)[O-]	19800909	169306817	/nfs/dbraw/zinc/30/68/17/169306817.db2.gz	UDCCEKCAFDYALP-UHFFFAOYSA-N	-1	0	190.546	0.326	40	5		ACBBRM
Nc1sc(C(=O)[O-])cc1[N+](=O)[O-]	4991180	169311925	/nfs/dbraw/zinc/31/19/25/169311925.db2.gz	ZIOABGTXZUUIAD-UHFFFAOYSA-N	-1	0	188.164	0.937	40	5		ACBBRM
O=C([O-])CCc1[nH]cnc1[N+](=O)[O-]	1590562	169339364	/nfs/dbraw/zinc/33/93/64/169339364.db2.gz	YCQBDMCSGXXWGK-UHFFFAOYSA-N	-1	0	185.139	0.335	40	5		ACBBRM
O=C([O-])Cc1ncccc1[N+](=O)[O-]	82046862	169345413	/nfs/dbraw/zinc/34/54/13/169345413.db2.gz	YCDCTYHGROLWQR-UHFFFAOYSA-N	-1	0	182.135	0.617	40	5		ACBBRM
O=C([O-])[C@@H](O)c1ccc([N+](=O)[O-])cc1	330157	169346287	/nfs/dbraw/zinc/34/62/87/169346287.db2.gz	ZSMJZVLXJDNZHG-ZETCQYMHSA-N	-1	0	197.146	0.713	40	5		ACBBRM
O=C([O-])[C@H](O)c1ccc([N+](=O)[O-])cc1	330159	169350598	/nfs/dbraw/zinc/35/05/98/169350598.db2.gz	ZSMJZVLXJDNZHG-SSDOTTSWSA-N	-1	0	197.146	0.713	40	5		ACBBRM
O=C([O-])c1cnc([N+](=O)[O-])s1	1572707	169359226	/nfs/dbraw/zinc/35/92/26/169359226.db2.gz	YWJRTRCRXANXRQ-UHFFFAOYSA-N	-1	0	174.137	0.750	40	5		ACBBRM
O=C([O-])c1coc([N+](=O)[O-])c1	44564088	169360613	/nfs/dbraw/zinc/36/06/13/169360613.db2.gz	RYJMQGMUCNUWMK-UHFFFAOYSA-N	-1	0	157.081	0.886	40	5		ACBBRM
O=CNc1ccc(O)cc1[N+](=O)[O-]	78676091	169399153	/nfs/dbraw/zinc/39/91/53/169399153.db2.gz	FENPZLQWKXNRMT-UHFFFAOYSA-N	-1	0	182.135	0.869	40	5		ACBBRM
O=C([O-])C(=O)c1cccc([N+](=O)[O-])c1	1679014	171000404	/nfs/dbraw/zinc/00/04/04/171000404.db2.gz	WFLZZURFYPMNDF-UHFFFAOYSA-N	-1	0	195.130	0.862	40	5		ACBBRM
O=C([O-])C(=O)c1ccccc1[N+](=O)[O-]	2024927	171003402	/nfs/dbraw/zinc/00/34/02/171003402.db2.gz	MWWBCTRWMZRLRO-UHFFFAOYSA-N	-1	0	195.130	0.862	40	5		ACBBRM
O=[N+]([O-])N=c1ccc([N+](=O)[O-])c[n-]1	5224270	171016505	/nfs/dbraw/zinc/01/65/05/171016505.db2.gz	KKHVTUCQONFESC-UHFFFAOYSA-N	-1	0	184.111	0.593	40	5		ACBBRM
O=[N+]([O-])c1cc(CO)c(F)cc1[O-]	97447137	171142559	/nfs/dbraw/zinc/14/25/59/171142559.db2.gz	SUFGCMOAMOYWRZ-UHFFFAOYSA-N	-1	0	187.126	0.932	40	5		ACBBRM
CN(C)c1ncc([N+](=O)[O-])c(=O)[n-]1	253512451	171187649	/nfs/dbraw/zinc/18/76/49/171187649.db2.gz	UUMJRYMVEZOAOT-UHFFFAOYSA-N	-1	0	184.155	0.156	40	5		ACBBRM
O=c1[n-]scc1[N+](=O)[O-]	39219996	325601492	/nfs/dbraw/zinc/60/14/92/325601492.db2.gz	PKRFVDCLFYWHDF-UHFFFAOYSA-N	-1	0	146.127	0.757	40	5		ACBBRM
CC[C@@H](CCC(=O)[O-])[N+](=O)[O-]	1641737	342953803	/nfs/dbraw/zinc/95/38/03/342953803.db2.gz	QKOABJZSJDIUKW-YFKPBYRVSA-N	-1	0	161.157	0.907	40	5		ACBBRM
CC(C)[C@@H]([N+](C)(C)C)P(=O)([O-])[O-]	1720884	342962226	/nfs/dbraw/zinc/96/22/26/342962226.db2.gz	WOUMCBYKXMJBKR-ZETCQYMHSA-O	-1	0	196.207	0.852	40	5		ACBBRM
CC[C@H](CCC(=O)[O-])[N+](=O)[O-]	2048741	342969585	/nfs/dbraw/zinc/96/95/85/342969585.db2.gz	QKOABJZSJDIUKW-RXMQYKEDSA-N	-1	0	161.157	0.907	40	5		ACBBRM
Cc1[n-]c(=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	3094549	342980827	/nfs/dbraw/zinc/98/08/27/342980827.db2.gz	UEYCHQJYLDEMEZ-UHFFFAOYSA-N	-1	0	199.122	0.912	40	5		ACBBRM
CC(C)[C@H]([N+](C)(C)C)P(=O)([O-])[O-]	5963257	343010521	/nfs/dbraw/zinc/01/05/21/343010521.db2.gz	WOUMCBYKXMJBKR-SSDOTTSWSA-O	-1	0	196.207	0.852	40	5		ACBBRM
Cc1c(F)c[n-]c(=O)c1[N+](=O)[O-]	21981973	343076823	/nfs/dbraw/zinc/07/68/23/343076823.db2.gz	GUGQTNXWOQVQPL-UHFFFAOYSA-N	-1	0	172.115	0.731	40	5		ACBBRM
C[C@H](CC(=O)[O-])n1ccc([N+](=O)[O-])n1	26547422	343090410	/nfs/dbraw/zinc/09/04/10/343090410.db2.gz	DBIBFHYAZBGGKL-RXMQYKEDSA-N	-1	0	199.166	0.827	40	5		ACBBRM
O=C([O-])c1ncc([N+](=O)[O-])s1	34382891	343117966	/nfs/dbraw/zinc/11/79/66/343117966.db2.gz	KNAAFBMBMBMZHI-UHFFFAOYSA-N	-1	0	174.137	0.750	40	5		ACBBRM
Cc1[n-]cc([N+](=O)[O-])c(=O)c1[N+](=O)[O-]	71256979	343551879	/nfs/dbraw/zinc/55/18/79/343551879.db2.gz	KYAHYWNWDCXEQL-UHFFFAOYSA-N	-1	0	199.122	0.912	40	5		ACBBRM
CCn1cc([N+](=O)[O-])c(CC(=O)[O-])n1	72209706	343563638	/nfs/dbraw/zinc/56/36/38/343563638.db2.gz	YNZVJKXPZFQZKT-UHFFFAOYSA-N	-1	0	199.166	0.438	40	5		ACBBRM
CCn1ncc([N+](=O)[O-])c1CC(=O)[O-]	72209707	343563649	/nfs/dbraw/zinc/56/36/49/343563649.db2.gz	BNVYIQLINANWEY-UHFFFAOYSA-N	-1	0	199.166	0.438	40	5		ACBBRM
CC(C)([N+](=O)[O-])S(=O)[O-]	31938466	351424815	/nfs/dbraw/zinc/42/48/15/351424815.db2.gz	HCGPJHPJFKLGBE-UHFFFAOYSA-N	-1	0	153.159	0.221	40	5		ACBBRM
Cn1cnc([N+](=O)[O-])c1CCC(=O)[O-]	57346870	351578545	/nfs/dbraw/zinc/57/85/45/351578545.db2.gz	DJXKDCYRXXUFFR-UHFFFAOYSA-N	-1	0	199.166	0.346	40	5		ACBBRM
CCc1c[nH]c(=O)c([N+](=O)[O-])c1[O-]	39074742	375297752	/nfs/dbraw/zinc/29/77/52/375297752.db2.gz	RFSYOTRWMVEYQC-UHFFFAOYSA-N	-1	0	184.151	0.551	40	5		ACBBRM
CC(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	19319526	409315127	/nfs/dbraw/zinc/31/51/27/409315127.db2.gz	CQWFWIBGCBOEIG-UHFFFAOYSA-N	-1	0	192.127	0.121	40	5		ACBBRM
NNc1ccc([O-])c([N+](=O)[O-])c1	82401662	527281374	/nfs/dbraw/zinc/28/13/74/527281374.db2.gz	SNTUZBHTYXYGDT-UHFFFAOYSA-N	-1	0	169.140	0.586	40	5		ACBBRM